5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 589440
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(C)cccc1)CCN(C)C)O
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C20H26N2O3/c1-15-6-4-5-7-17(15)14-22(11-10-21(2)3)13-16-8-9-19(23)18(12-16)20(24)25/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,24,25)
• InChIKey: DFBQYMKXSPPYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3621674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2926413
• LogD (pH = 7.4): 1.4372512
• Log P: 1.4367723
• 摩尔折射率: 101.5107 cm^3
• 极化性: 38.71396 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.14
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8